MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01399021

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)N(CC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C23H23N3O4/c1-15-8-10-17(11-9-15)25-21(27)13-26(3)22(28)14-30-23(29)19-12-16(2)24-20-7-5-4-6-18(19)20/h4-12H,13-14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.539 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -5.20547	SlogP: 3.10554	Reactive groups: 0

Topological Properties
Globularity: 0.0580236	Sterimol/B1: 2.37711	Sterimol/B2: 3.15146	Sterimol/B3: 5.82851
Sterimol/B4: 8.52077	Sterimol/L: 20.9349

Surface and Volume Properties
Accessible surface: 725.855	Positive charged surface: 459.152	Negative charged surface: 261.278	Volume: 390.75
Hydrophobic surface: 606.612	Hydrophilic surface: 119.243

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.